CID 11681983

2,6-diphenyl-3-phenylsulfanyl-piperidin-4-one

Structural Information

Molecular Formula

C₂₃H₂₁NOS

SMILES

C1C(NC(C(C1=O)SC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C23H21NOS/c25-21-16-20(17-10-4-1-5-11-17)24-22(18-12-6-2-7-13-18)23(21)26-19-14-8-3-9-15-19/h1-15,20,22-24H,16H2

InChIKey

VRNWRGOWZHCOLN-UHFFFAOYSA-N

Compound name

2,6-diphenyl-3-phenylsulfanylpiperidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 359.1344 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	360.141676	185.0
[M+Na]+	382.123618	190.3
[M-H]-	358.127124	193.8
[M+NH4]+	377.168223	195.2
[M+K]+	398.097558	181.8
[M+H-H2O]+	342.131660	174.6
[M+HCOO]-	404.132601	197.4
[M+CH3COO]-	418.148251	193.4
[M+Na-2H]-	380.109066	185.2
[M]+	359.13385142	180.3
[M]-	359.13494858	180.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.